3R1B

Open crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	193.924, 153.691, 129.665
Unit cell angles	90.00, 122.22, 90.00

Refinement procedure

Resolution	53.430 - 3.000
R-factor	0.244
Rwork	0.242
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1suo
RMSD bond length	0.008
RMSD bond angle	1.351
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	112.161	53.432	3.160
High resolution limit [Å]	3.000	9.490	3.000
Rmerge	0.092	0.063	0.586
Number of reflections	63932
<I/σ(I)>	7.5	8.7	1.3
Completeness [%]	99.4	97.1	99.9
Redundancy	3.2	3.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES, 12% (w/v) PEG 3350, pH 7.5, vapor diffusion, sitting drop, temperature 291K